GENERAL INFO

Title: 000260225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrO3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1043.83412504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1817 -1.6714 0.7737 2.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8723 -109.1819 -119.3811 -0.6695 -2.0429 7.1934

JOB |

Energies

Energy Value Units
SCF Done: -1043.83418844 Eh
Zero-point correction 0.211889 Eh
Thermal correction to Energy 0.229305 Eh
Thermal correction to Enthalpy 0.230249 Eh
Thermal correction to Gibbs Free Energy 0.164971 Eh
Sum of electronic and zero-point Energies -1043.622299 Eh
Sum of electronic and thermal Energies -1043.604883 Eh
Sum of electronic and thermal Enthalpies -1043.603939 Eh
Sum of electronic and thermal Free Energies -1043.669218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 1.3320 -0.6728 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6350 -108.7942 -118.8729 -0.6866 0.2937 7.4185

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